N-[6-[[1-[6-(3,3-difluorocyclobutyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]pyrrolidin-3-yl]amino]pyridazin-3-yl]-2-methoxy-2-[3-(trifluoromethoxy)phenyl]acetamide

C28H27F5N8O3 — CID 175425652

IUPACN-[6-[[1-[6-(3,3-difluorocyclobutyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]pyrrolidin-3-yl]amino]pyridazin-3-yl]-2-methoxy-2-[3-(trifluoromethoxy)phenyl]acetamide
SMILESCOC(C(=O)Nc1ccc(NC2CCN(c3cc4cc(C5CC(F)(F)C5)[nH]c4nn3)C2)nn1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C28H27F5N8O3/c1-43-24(15-3-2-4-19(9-15)44-28(31,32)33)26(42)36-22-6-5-21(37-38-22)34-18-7-8-41(14-18)23-11-16-10-20(35-25(16)40-39-23)17-12-27(29,30)13-17/h2-6,9-11,17-18,24H,7-8,12-14H2,1H3,(H,34,37)(H,35,40)(H,36,38,42)
InChIKeyFMROTCGIRXHTPT-UHFFFAOYSA-N
MW618.57 g/mol
LogP5.18
Rot. Bonds9

About N-[6-[[1-[6-(3,3-difluorocyclobutyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]pyrrolidin-3-yl]amino]pyridazin-3-yl]-2-methoxy-2-[3-(trifluoromethoxy)phenyl]acetamide

N-[6-[[1-[6-(3,3-difluorocyclobutyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]pyrrolidin-3-yl]amino]pyridazin-3-yl]-2-methoxy-2-[3-(trifluoromethoxy)phenyl]acetamide (PubChem CID 175425652) has the molecular formula C28H27F5N8O3 and a molecular weight of 618.57 g/mol. Its IUPAC name is N-[6-[[1-[6-(3,3-difluorocyclobutyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]pyrrolidin-3-yl]amino]pyridazin-3-yl]-2-methoxy-2-[3-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound NameN-[6-[[1-[6-(3,3-difluorocyclobutyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]pyrrolidin-3-yl]amino]pyridazin-3-yl]-2-methoxy-2-[3-(trifluoromethoxy)phenyl]acetamide
PubChem CID175425652
Molecular FormulaC28H27F5N8O3
Molecular Weight618.57 g/mol
Exact Mass618.21
IUPAC NameN-[6-[[1-[6-(3,3-difluorocyclobutyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]pyrrolidin-3-yl]amino]pyridazin-3-yl]-2-methoxy-2-[3-(trifluoromethoxy)phenyl]acetamide
SMILESCOC(C(=O)Nc1ccc(NC2CCN(c3cc4cc(C5CC(F)(F)C5)[nH]c4nn3)C2)nn1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C28H27F5N8O3/c1-43-24(15-3-2-4-19(9-15)44-28(31,32)33)26(42)36-22-6-5-21(37-38-22)34-18-7-8-41(14-18)23-11-16-10-20(35-25(16)40-39-23)17-12-27(29,30)13-17/h2-6,9-11,17-18,24H,7-8,12-14H2,1H3,(H,34,37)(H,35,40)(H,36,38,42)
InChIKeyFMROTCGIRXHTPT-UHFFFAOYSA-N
XLogP5.18
TPSA130.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.57
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[6-[[1-[6-(3,3-difluorocyclobutyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]pyrrolidin-3-yl]amino]pyridazin-3-yl]-2-methoxy-2-[3-(trifluoromethoxy)phenyl]acetamide with MolForge

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Related Compounds

(2R)-2-methoxy-N-[6-[(3R)-3-(pyridazin-3-ylamino)pyrrolidin-1-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 129161544
(2R)-2-methoxy-2-phenyl-N-[6-[[(3R)-1-(7H-pyrrolo[2,3-c]pyridazin-3-yl)pyrrolidin-3-yl]amino]pyridazin-3-yl]acetamide
CID 167432221
(2R)-2-methoxy-2-(3-methoxyphenyl)-N-[6-[(3R)-3-(pyridazin-3-ylamino)pyrrolidin-1-yl]pyridazin-3-yl]acetamide
CID 129161539
(2R)-2-methoxy-N-[5-[[(3R)-1-(1,2,4-triazin-6-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 118554557
(2R)-2-[3-(difluoromethoxy)phenyl]-2-methoxy-N-[6-[(3S)-3-(pyridazin-3-ylmethyl)pyrrolidin-1-yl]pyridazin-3-yl]acetamide
CID 158686121
N-[6-[[(3R)-1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]amino]pyridazin-3-yl]-2-methoxy-2-phenylacetamide
CID 175425619
(2R)-2-methoxy-2-(3-methoxyphenyl)-N-[5-[[(3R)-1-(1,2,4-triazin-6-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 130203440
(2R)-2-methoxy-2-(3-methoxyphenyl)-N-[6-[(3S)-3-(pyridazin-3-ylmethyl)pyrrolidin-1-yl]pyridazin-3-yl]acetamide
CID 159689976
(2R)-2-(dimethylamino)-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 129188069
2-(3,5-dimethoxyphenyl)-2-methoxy-N-[5-[[1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 129199691
(1R)-1-ethoxy-3-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]propan-2-one;(1S)-1-ethoxy-3-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]propan-2-one;2-N-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]-1,3,4-thiadiazole-2,5-diamine
CID 160849463
2-[3-(difluoromethoxy)phenyl]-2-methoxy-N-[5-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]acetamide;ethane;molecular hydrogen
CID 172589644

Frequently Asked Questions

What is the IUPAC name of N-[6-[[1-[6-(3,3-difluorocyclobutyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]pyrrolidin-3-yl]amino]pyridazin-3-yl]-2-methoxy-2-[3-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of N-[6-[[1-[6-(3,3-difluorocyclobutyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]pyrrolidin-3-yl]amino]pyridazin-3-yl]-2-methoxy-2-[3-(trifluoromethoxy)phenyl]acetamide (CID 175425652) is N-[6-[[1-[6-(3,3-difluorocyclobutyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]pyrrolidin-3-yl]amino]pyridazin-3-yl]-2-methoxy-2-[3-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for N-[6-[[1-[6-(3,3-difluorocyclobutyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]pyrrolidin-3-yl]amino]pyridazin-3-yl]-2-methoxy-2-[3-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for N-[6-[[1-[6-(3,3-difluorocyclobutyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]pyrrolidin-3-yl]amino]pyridazin-3-yl]-2-methoxy-2-[3-(trifluoromethoxy)phenyl]acetamide is COC(C(=O)Nc1ccc(NC2CCN(c3cc4cc(C5CC(F)(F)C5)[nH]c4nn3)C2)nn1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-[6-[[1-[6-(3,3-difluorocyclobutyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]pyrrolidin-3-yl]amino]pyridazin-3-yl]-2-methoxy-2-[3-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is FMROTCGIRXHTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F5N8O3/c1-43-24(15-3-2-4-19(9-15)44-28(31,32)33)26(42)36-22-6-5-21(37-38-22)34-18-7-8-41(14-18)23-11-16-10-20(35-25(16)40-39-23)17-12-27(29,30)13-17/h2-6,9-11,17-18,24H,7-8,12-14H2,1H3,(H,34,37)(H,35,40)(H,36,38,42).
What are the key properties of N-[6-[[1-[6-(3,3-difluorocyclobutyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]pyrrolidin-3-yl]amino]pyridazin-3-yl]-2-methoxy-2-[3-(trifluoromethoxy)phenyl]acetamide?
N-[6-[[1-[6-(3,3-difluorocyclobutyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]pyrrolidin-3-yl]amino]pyridazin-3-yl]-2-methoxy-2-[3-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 618.57 g/mol, XLogP of 5.18, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[1-[6-(3,3-difluorocyclobutyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]pyrrolidin-3-yl]amino]pyridazin-3-yl]-2-methoxy-2-[3-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 175425652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).